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Recently, petroleum coke has been developed to remove elemental mercury (Hg 0 ) in flue gas as a carbon-based adsorbent. Brominated modified petroleum coke with a new bromine modification method showed promising results for capturing Hg 0 . Revealing the mechanism of mercury adsorption processes on petroleum coke and brominated modified petroleum coke is crucial to the designing and development of cheap and efficient adsorbents. To simulate the different edges of petroleum coke, six different cluster models were established and verified. The possible reaction paths of HgO, HgBr, and HgBr 2 formation on petroleum coke were presented, and the binding energies were given. The results revealed that HgO, HgBr, and HgBr 2 were bound on the surface of brominated modified petroleum coke and HgBr was most likely to be generated. The effects of S, N, O, and Br in the brominated modified petroleum coke on elemental mercury adsorption were also revealed, which could be a reference to mercury capture efficiency of brominated modified petroleum with different S, N, O, and Br contents.

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Mercury released into the atmosphere from coal combustion is harmful to humans and the environment. Rice husk gasification char (RHGC) is an industrial waste of biomass gasification power generation, which is silver-loaded to develop a novel and efficient sorbent for mercury removal from simulated flue gas. The experiment was carried out in a fixed-bed experimental system. The Hg0 adsorption performance of RHGC was improved significantly after loading silver. Hg0 adsorption capacity and mercury inlet concentration were found to be nonlinear. The adsorption capacity of RHGC decreased with the increase of reaction temperature. SO2 inhibited mercury removal, NO and HCl promoted mercury removal; the Hg0 adsorption capacity in the simulated flue gas was higher than that in pure N2. The silver-loaded rice husk gasification char (SRHGC) could be recycled about five times without significantly losing its removal efficiency. The SRHGC will not only reduce the cost of mercury removal but also save energy and reduce environmental pollution. At the same time, it provides a new way for the resource utilization of RHGC.

Petroleum coke containing 5.85 wt% S was used to prepare a brominated sorbent to capture Hg from flue gas. HgBr and Hg(Br)Br are the primary chemical forms chemisorbed on the surface of this new carbon-based sorbent, and bind on the carbon site nearest to the S atom.